3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one

C20H20FN3O2S — CID 19437814

IUPAC3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one
SMILESO=C(c1ccc(F)cc1)N1CCN(CCn2c(=O)sc3ccccc32)CC1
InChIInChI=1S/C20H20FN3O2S/c21-16-7-5-15(6-8-16)19(25)23-12-9-22(10-13-23)11-14-24-17-3-1-2-4-18(17)27-20(24)26/h1-8H,9-14H2
InChIKeyFGMQEDDGIPKNIH-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.66
Rot. Bonds4

About 3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one

3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one (PubChem CID 19437814) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is 3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one
PubChem CID19437814
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC Name3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one
SMILESO=C(c1ccc(F)cc1)N1CCN(CCn2c(=O)sc3ccccc32)CC1
InChIInChI=1S/C20H20FN3O2S/c21-16-7-5-15(6-8-16)19(25)23-12-9-22(10-13-23)11-14-24-17-3-1-2-4-18(17)27-20(24)26/h1-8H,9-14H2
InChIKeyFGMQEDDGIPKNIH-UHFFFAOYSA-N
XLogP2.66
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one (CID 19437814) is 3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one is O=C(c1ccc(F)cc1)N1CCN(CCn2c(=O)sc3ccccc32)CC1.
What is the InChIKey of 3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one?
The InChIKey is FGMQEDDGIPKNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c21-16-7-5-15(6-8-16)19(25)23-12-9-22(10-13-23)11-14-24-17-3-1-2-4-18(17)27-20(24)26/h1-8H,9-14H2.
What are the key properties of 3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one?
3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one has a molecular weight of 385.46 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 19437814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).